ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H20N4O5S — CID 46573922

IUPACethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CSc2nc(C)cc(C)n2)NC(=O)NC1
InChIInChI=1S/C16H20N4O5S/c1-4-24-14(22)11-6-17-15(23)20-12(11)7-25-13(21)8-26-16-18-9(2)5-10(3)19-16/h5H,4,6-8H2,1-3H3,(H2,17,20,23)
InChIKeyMNMMWLBTRYAMPD-UHFFFAOYSA-N
MW380.43 g/mol
LogP0.86
Rot. Bonds7

About ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 46573922) has the molecular formula C16H20N4O5S and a molecular weight of 380.43 g/mol. Its IUPAC name is ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID46573922
Molecular FormulaC16H20N4O5S
Molecular Weight380.43 g/mol
Exact Mass380.12
IUPAC Nameethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CSc2nc(C)cc(C)n2)NC(=O)NC1
InChIInChI=1S/C16H20N4O5S/c1-4-24-14(22)11-6-17-15(23)20-12(11)7-25-13(21)8-26-16-18-9(2)5-10(3)19-16/h5H,4,6-8H2,1-3H3,(H2,17,20,23)
InChIKeyMNMMWLBTRYAMPD-UHFFFAOYSA-N
XLogP0.86
TPSA119.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
ethyl 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 43063487
bis[(5-ethoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-6-yl)methyl] (E)-but-2-enedioate
CID 27922681
ethyl 6-[3-(2,5-dimethylphenoxy)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913806
ethyl 6-[(3,4-diethoxybenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27913494
ethyl 6-[3-(benzenesulfonyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 22109614
ethyl 6-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27914846
ethyl 6-[3-(2-methoxyphenyl)propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27922361
ethyl 2-oxo-6-[(4-oxo-4-thiophen-2-ylbutanoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27919236
ethyl 6-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27920760
ethyl 6-[3-[5-(dimethylsulfamoyl)-1-methylbenzimidazol-2-yl]propanoyloxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27909818
ethyl 6-[[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27995172

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 46573922) is ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CSc2nc(C)cc(C)n2)NC(=O)NC1.
What is the InChIKey of ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MNMMWLBTRYAMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5S/c1-4-24-14(22)11-6-17-15(23)20-12(11)7-25-13(21)8-26-16-18-9(2)5-10(3)19-16/h5H,4,6-8H2,1-3H3,(H2,17,20,23).
What are the key properties of ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 380.43 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 46573922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).